2-(2,6-dimethylphenyl)-6-methoxy-4-(phenylselanyl)quinoline

ID: ALA4636701

PubChem CID: 156012858

Max Phase: Preclinical

Molecular Formula: C24H21NOSe

Molecular Weight: 418.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2nc(-c3c(C)cccc3C)cc([Se]c3ccccc3)c2c1

Standard InChI:  InChI=1S/C24H21NOSe/c1-16-8-7-9-17(2)24(16)22-15-23(27-19-10-5-4-6-11-19)20-14-18(26-3)12-13-21(20)25-22/h4-15H,1-3H3

Standard InChI Key:  YOGCBCCTIDFDSU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   15.6107  -14.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3229  -14.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3211  -13.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0339  -13.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4550  -13.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7417  -13.2101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7490  -15.6760    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
   18.4617  -16.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4600  -16.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1719  -17.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8797  -16.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1643  -13.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8986  -14.8598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1871  -14.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8718  -13.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5806  -13.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5761  -12.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8568  -11.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1550  -12.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8744  -14.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4389  -11.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 18  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4636701

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 418.40

Molecular Weight (Monoisotopic): 419.0788

AlogP: ┄

#Rotatable Bonds: ┄

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Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Costa CA, Lopes RM, Ferraz LS, Esteves GNN, Di Iorio JF, Souza AA, de Oliveira IM, Manarin F, Judice WAS, Stefani HA, Rodrigues T..  (2020)  Cytotoxicity of 4-substituted quinoline derivatives: Anticancer and antileishmanial potential.,  28  (11): [PMID:32336669] [10.1016/j.bmc.2020.115511]

Source

Source(1):

• Scientific Literature